Ethanol Conversion to Ethylene and Acetaldehyde over Rhodium(I) Exchanged Faujasite Zeolite. A QM/MM and Microkinetic Study

In a computational study, we examined the conversion of ethanol to ethylene or acetaldehyde over Rh­(I)-exchanged zeolite (faujasite) using QM/MM DFT calculations and microkinetic modeling. To elucidate how the composition of the active site affects the reactivity in this model system, the dehydrati...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of physical chemistry. C 2018-02, Vol.122 (5), p.2783-2795
Hauptverfasser:	Markova, Velina, Rugg, Graham, Govindasamy, Agalya, Genest, Alexander, Rösch, Notker
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!